(2S)-2,3-Bis(palmitoyloxy)propyl2-(trimethylammonio)ethylphosphate | C40H80NO8P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)MPN6
FormulaC40H80NO8P
IUPAC InChI Key
RMBFBWDOAGQYBH-LHEWISCISA-N
IUPAC InChI
InChI=1S/C40H81NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3,(H,44,45)/t38-/m0/s1
IUPAC Name
Common Name(2S)-2,3-Bis(palmitoyloxy)propyl2-(trimethylammonio)ethylphosphate
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCC[N](C)(C)C)O
Number of atoms130
Net Charge0
Forcefieldmultiple
Molecule ID365401
ChemSpider ID2297296
ChEMBL ID 1724245
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:20:42 (hh:mm:ss)

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Calculated Solvation Free Energy

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